N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C24H25ClFN5O5 — CID 4650739

IUPACN-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(C(C)=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H25ClFN5O5/c1-13(27-28-24(32)16(4)30-15(3)23(31(33)34)14(2)29-30)17-9-10-21(22(11-17)35-5)36-12-18-19(25)7-6-8-20(18)26/h6-11,16H,12H2,1-5H3,(H,28,32)
InChIKeyOLTRTDBJSKAKQK-UHFFFAOYSA-N
MW517.95 g/mol
LogP4.89
Rot. Bonds9

About N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 4650739) has the molecular formula C24H25ClFN5O5 and a molecular weight of 517.95 g/mol. Its IUPAC name is N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID4650739
Molecular FormulaC24H25ClFN5O5
Molecular Weight517.95 g/mol
Exact Mass517.15
IUPAC NameN-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCOc1cc(C(C)=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H25ClFN5O5/c1-13(27-28-24(32)16(4)30-15(3)23(31(33)34)14(2)29-30)17-9-10-21(22(11-17)35-5)36-12-18-19(25)7-6-8-20(18)26/h6-11,16H,12H2,1-5H3,(H,28,32)
InChIKeyOLTRTDBJSKAKQK-UHFFFAOYSA-N
XLogP4.89
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 4650739) is N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is COc1cc(C(C)=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is OLTRTDBJSKAKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O5/c1-13(27-28-24(32)16(4)30-15(3)23(31(33)34)14(2)29-30)17-9-10-21(22(11-17)35-5)36-12-18-19(25)7-6-8-20(18)26/h6-11,16H,12H2,1-5H3,(H,28,32).
What are the key properties of N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 517.95 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4650739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).